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	hartrees
Energy at 0K	-1217.293746
Energy at 298.15K
HF Energy	-1217.293746
Nuclear repulsion energy	822.407434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1289	1178	84.79
2	A'	1032	943	121.17
3	A'	887	810	133.62
4	A'	788	720	123.62
5	A'	634	579	74.38
6	A'	573	523	1.86
7	A'	546	499	0.00
8	A'	455	416	0.77
9	A'	398	364	48.17
10	A'	347	317	6.80
11	A'	259	236	0.31
12	A'	204	186	0.11
13	A'	197	180	0.19
14	A'	177	162	1.05
15	A'	96	88	0.24
16	A"	1289	1178	84.71
17	A"	886	810	133.62
18	A"	455	416	0.76
19	A"	347	317	6.78
20	A"	293	268	0.00
21	A"	259	236	0.28
22	A"	200	183	0.32
23	A"	91	83	0.22
24	A"	8i	7i	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.169	-0.692	0.000
C2	-0.353	1.445	0.000
F3	-1.745	1.558	0.000
F4	0.183	2.035	1.147
F5	0.183	2.035	-1.147
F6	-1.540	-1.157	0.000
F7	0.183	-0.738	-1.771
F8	1.902	-0.321	0.000
F9	0.183	-0.738	1.771
F10	0.586	-2.408	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.1998	2.9545	2.9588	2.9588	1.7712	1.7717	1.7719	1.7717	1.7656
C2	2.1998		1.3970	1.3969	1.3969	2.8597	2.8614	2.8641	2.8614	3.9654
F3	2.9545	1.3970		2.2936	2.2936	2.7228	3.4822	4.1029	3.4822	4.6002
F4	2.9588	1.3969	2.2936		2.2943	3.8043	4.0257	3.1344	2.8424	4.6064
F5	2.9588	1.3969	2.2936	2.2943		3.8043	2.8424	3.1344	4.0257	4.6064
F6	1.7712	2.8597	2.7228	3.8043	3.8043		2.5060	3.5418	2.5060	2.4663
F7	1.7717	2.8614	3.4822	4.0257	2.8424	2.5060		2.5032	3.5422	2.4674
F8	1.7719	2.8641	4.1029	3.1344	3.1344	3.5418	2.5032		2.5032	2.4672
F9	1.7717	2.8614	3.4822	2.8424	4.0257	2.5060	3.5422	2.5032		2.4674
F10	1.7656	3.9654	4.6002	4.6064	4.6064	2.4663	2.4674	2.4672	2.4674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.383	S1	C2	F4	108.635
S1	C2	F5	108.635	C2	S1	D6	91.484
C2	S1	D7	91.542	C2	S1	F8	91.648
C2	S1	F9	91.542	C2	S1	F10	179.909
F3	C2	F4	110.356	F3	C2	F5	110.356
F4	C2	F5	110.414	D6	S1	D7	90.032
D6	S1	F8	176.868	D6	S1	F9	90.032
D6	S1	F10	88.426	D7	S1	F8	89.883
D7	S1	F9	176.913	D7	S1	F10	88.458
F8	S1	F9	89.883	F8	S1	F10	88.443
F9	S1	F10	88.458

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: PBEPBE/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	0.776
2	C	0.138
3	F	-0.041
4	F	-0.041
5	F	-0.041
6	F	-0.159
7	F	-0.160
8	F	-0.161
9	F	-0.160
10	F	-0.152

	x	y	z	Total
	-0.376	1.488	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	4.654	-0.574	0.000
y	-0.574	6.904	0.000
z	0.000	0.000	4.518

<r²>	390.047
(<r²>)^1/2	19.750

All results from a given calculation for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)